1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine

C25H28N2OS2 — CID 70120021

IUPAC1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine
SMILESCCCC(N[C@H](C)c1cccc2ccccc12)Sc1nc2cc(OCC)ccc2s1
InChIInChI=1S/C25H28N2OS2/c1-4-9-24(26-17(3)20-13-8-11-18-10-6-7-12-21(18)20)30-25-27-22-16-19(28-5-2)14-15-23(22)29-25/h6-8,10-17,24,26H,4-5,9H2,1-3H3/t17-,24?/m1/s1
InChIKeyGGAKMLPWGQQXMY-BPNWFJGMSA-N
MW436.65 g/mol
LogP7.42
Rot. Bonds9

About 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine

1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine (PubChem CID 70120021) has the molecular formula C25H28N2OS2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine.

Molecular Properties

Compound Name1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine
PubChem CID70120021
Molecular FormulaC25H28N2OS2
Molecular Weight436.65 g/mol
Exact Mass436.16
IUPAC Name1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine
SMILESCCCC(N[C@H](C)c1cccc2ccccc12)Sc1nc2cc(OCC)ccc2s1
InChIInChI=1S/C25H28N2OS2/c1-4-9-24(26-17(3)20-13-8-11-18-10-6-7-12-21(18)20)30-25-27-22-16-19(28-5-2)14-15-23(22)29-25/h6-8,10-17,24,26H,4-5,9H2,1-3H3/t17-,24?/m1/s1
InChIKeyGGAKMLPWGQQXMY-BPNWFJGMSA-N
XLogP7.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 23848672
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
N-[(4-ethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 60590175
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
3-methyl-N-(1-naphthalen-1-ylethyl)pentan-2-amine
CID 43101275
(2R)-N-cyclopentyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982668
(1R)-1-naphthalen-1-yl-N-[(1S)-1-pyridin-2-ylethyl]ethanamine
CID 10754955
N-(1-naphthalen-1-ylethyl)octan-2-amine
CID 43130017
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
CID 153065522
2-ethoxydibenzothiophene
CID 102527162
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine?
The IUPAC name of 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine (CID 70120021) is 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine.
What is the SMILES notation for 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine?
The canonical SMILES for 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine is CCCC(N[C@H](C)c1cccc2ccccc12)Sc1nc2cc(OCC)ccc2s1.
What is the InChIKey of 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine?
The InChIKey is GGAKMLPWGQQXMY-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H28N2OS2/c1-4-9-24(26-17(3)20-13-8-11-18-10-6-7-12-21(18)20)30-25-27-22-16-19(28-5-2)14-15-23(22)29-25/h6-8,10-17,24,26H,4-5,9H2,1-3H3/t17-,24?/m1/s1.
What are the key properties of 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine?
1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine has a molecular weight of 436.65 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]butan-1-amine is sourced from PubChem (CID 70120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).